tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate

C20H28F5N5O3S — CID 172594728

IUPACtert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C20H28F5N5O3S/c1-18(2,3)33-17(32)28-15-26-8-14(34-15)13(30-11-19(21,22)10-27-16(30)31)9-29-6-4-12(5-7-29)20(23,24)25/h8,12-13H,4-7,9-11H2,1-3H3,(H,27,31)(H,26,28,32)
InChIKeyIZFCLQSOQMDLHN-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 172594728) has the molecular formula C20H28F5N5O3S and a molecular weight of 513.53 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID172594728
Molecular FormulaC20H28F5N5O3S
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Nametert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C20H28F5N5O3S/c1-18(2,3)33-17(32)28-15-26-8-14(34-15)13(30-11-19(21,22)10-27-16(30)31)9-29-6-4-12(5-7-29)20(23,24)25/h8,12-13H,4-7,9-11H2,1-3H3,(H,27,31)(H,26,28,32)
InChIKeyIZFCLQSOQMDLHN-UHFFFAOYSA-N
XLogP4.47
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate (CID 172594728) is tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1.
What is the InChIKey of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is IZFCLQSOQMDLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F5N5O3S/c1-18(2,3)33-17(32)28-15-26-8-14(34-15)13(30-11-19(21,22)10-27-16(30)31)9-29-6-4-12(5-7-29)20(23,24)25/h8,12-13H,4-7,9-11H2,1-3H3,(H,27,31)(H,26,28,32).
What are the key properties of tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 513.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 172594728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).